11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18BrN3OS — CID 3804665

IUPAC11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc(-c3ccc(Br)cc3)cs2)C1
InChIInChI=1S/C20H18BrN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2
InChIKeySYSFFDHXAMPRFQ-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.36
Rot. Bonds2

About 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3804665) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3804665
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(c2nc(-c3ccc(Br)cc3)cs2)C1
InChIInChI=1S/C20H18BrN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2
InChIKeySYSFFDHXAMPRFQ-UHFFFAOYSA-N
XLogP4.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3804665) is 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(c2nc(-c3ccc(Br)cc3)cs2)C1.
What is the InChIKey of 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SYSFFDHXAMPRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c21-16-6-4-14(5-7-16)17-12-26-20(22-17)23-9-13-8-15(11-23)18-2-1-3-19(25)24(18)10-13/h1-7,12-13,15H,8-11H2.
What are the key properties of 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 428.36 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3804665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).